Program PWSCF v.5.1.1 starts on 26Oct2015 at 5:43:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 38 11 1449 1135 182 Max 46 39 12 1454 1153 186 Sum 2187 1859 553 69633 54889 8807 bravais-lattice index = 14 lattice parameter (alat) = 11.6589 a.u. unit-cell volume = 1346.2675 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.658851 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.279648 celldm(5)= -0.279648 celldm(6)= -0.279648 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.279648 0.960103 0.000000 ) a(3) = ( -0.279648 -0.372721 0.884803 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.291269 0.438753 ) b(2) = ( 0.000000 1.041555 0.438753 ) b(3) = ( 0.000000 0.000000 1.130195 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) As 5.00 74.92160 As( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2260391), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4520782), wk = 0.0160000 k( 4) = ( 0.0000000 0.2083111 0.0877506), wk = 0.0160000 k( 5) = ( 0.0000000 0.2083111 0.3137897), wk = 0.0160000 k( 6) = ( 0.0000000 0.2083111 0.5398288), wk = 0.0160000 k( 7) = ( 0.0000000 0.2083111 -0.3643276), wk = 0.0160000 k( 8) = ( 0.0000000 0.2083111 -0.1382885), wk = 0.0160000 k( 9) = ( 0.0000000 0.4166221 0.1755012), wk = 0.0160000 k( 10) = ( 0.0000000 0.4166221 0.4015403), wk = 0.0160000 k( 11) = ( 0.0000000 0.4166221 0.6275794), wk = 0.0160000 k( 12) = ( 0.0000000 0.4166221 -0.2765769), wk = 0.0160000 k( 13) = ( 0.0000000 0.4166221 -0.0505379), wk = 0.0160000 k( 14) = ( 0.2000000 0.0582537 0.0877506), wk = 0.0160000 k( 15) = ( 0.2000000 0.0582537 0.3137897), wk = 0.0160000 k( 16) = ( 0.2000000 0.0582537 0.5398288), wk = 0.0160000 k( 17) = ( 0.2000000 0.0582537 -0.3643276), wk = 0.0160000 k( 18) = ( 0.2000000 0.0582537 -0.1382885), wk = 0.0160000 k( 19) = ( 0.2000000 0.2665648 0.1755012), wk = 0.0160000 k( 20) = ( 0.2000000 0.2665648 0.4015403), wk = 0.0160000 k( 21) = ( 0.2000000 0.2665648 0.6275794), wk = 0.0160000 k( 22) = ( 0.2000000 0.2665648 -0.2765769), wk = 0.0160000 k( 23) = ( 0.2000000 0.2665648 -0.0505379), wk = 0.0160000 k( 24) = ( 0.2000000 0.4748759 0.2632519), wk = 0.0160000 k( 25) = ( 0.2000000 0.4748759 0.4892909), wk = 0.0160000 k( 26) = ( 0.2000000 0.4748759 0.7153300), wk = 0.0160000 k( 27) = ( 0.2000000 0.4748759 -0.1888263), wk = 0.0160000 k( 28) = ( 0.2000000 0.4748759 0.0372128), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3583684 -0.0877506), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3583684 0.1382885), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3583684 0.3643276), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3583684 -0.5398288), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3583684 -0.3137897), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1500573 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1500573 0.2260391), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1500573 0.4520782), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1500573 -0.4520782), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1500573 -0.2260391), wk = 0.0160000 k( 39) = ( 0.4000000 0.1165075 0.1755012), wk = 0.0160000 k( 40) = ( 0.4000000 0.1165075 0.4015403), wk = 0.0160000 k( 41) = ( 0.4000000 0.1165075 0.6275794), wk = 0.0160000 k( 42) = ( 0.4000000 0.1165075 -0.2765769), wk = 0.0160000 k( 43) = ( 0.4000000 0.1165075 -0.0505379), wk = 0.0160000 k( 44) = ( 0.4000000 0.3248185 0.2632519), wk = 0.0160000 k( 45) = ( 0.4000000 0.3248185 0.4892909), wk = 0.0160000 k( 46) = ( 0.4000000 0.3248185 0.7153300), wk = 0.0160000 k( 47) = ( 0.4000000 0.3248185 -0.1888263), wk = 0.0160000 k( 48) = ( 0.4000000 0.3248185 0.0372128), wk = 0.0160000 k( 49) = ( 0.4000000 0.5331296 0.3510025), wk = 0.0160000 k( 50) = ( 0.4000000 0.5331296 0.5770416), wk = 0.0160000 k( 51) = ( 0.4000000 0.5331296 0.8030807), wk = 0.0160000 k( 52) = ( 0.4000000 0.5331296 -0.1010757), wk = 0.0160000 k( 53) = ( 0.4000000 0.5331296 0.1249634), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3001146 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3001146 0.2260391), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3001146 0.4520782), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3001146 -0.4520782), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3001146 -0.2260391), wk = 0.0160000 k( 59) = ( 0.4000000 -0.0918036 0.0877506), wk = 0.0160000 k( 60) = ( 0.4000000 -0.0918036 0.3137897), wk = 0.0160000 k( 61) = ( 0.4000000 -0.0918036 0.5398288), wk = 0.0160000 k( 62) = ( 0.4000000 -0.0918036 -0.3643276), wk = 0.0160000 k( 63) = ( 0.4000000 -0.0918036 -0.1382885), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 69633 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 54889 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 298, 74) NL pseudopotentials 0.31 Mb ( 149, 137) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1451) G-vector shells 0.01 Mb ( 1182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 298, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.31 Mb ( 137, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 61.99360, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 52.0 secs per-process dynamical memory: 63.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 118.8 secs total energy = -426.56289900 Ry Harris-Foulkes estimate = -426.66081945 Ry estimated scf accuracy < 0.24221824 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 2.2 total cpu time spent up to now is 150.4 secs total energy = -426.57089197 Ry Harris-Foulkes estimate = -426.60204005 Ry estimated scf accuracy < 0.14270956 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 4.0 total cpu time spent up to now is 204.1 secs total energy = -426.20823438 Ry Harris-Foulkes estimate = -426.82333062 Ry estimated scf accuracy < 51.60287745 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 251.1 secs total energy = -426.59745958 Ry Harris-Foulkes estimate = -426.59893597 Ry estimated scf accuracy < 0.02902270 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 3.1 total cpu time spent up to now is 290.5 secs total energy = -426.58973114 Ry Harris-Foulkes estimate = -426.60623443 Ry estimated scf accuracy < 0.79827358 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 327.6 secs total energy = -426.59821484 Ry Harris-Foulkes estimate = -426.59835392 Ry estimated scf accuracy < 0.00286126 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 8.0 total cpu time spent up to now is 377.7 secs total energy = -426.59823679 Ry Harris-Foulkes estimate = -426.59834609 Ry estimated scf accuracy < 0.00504691 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 2.0 total cpu time spent up to now is 413.6 secs total energy = -426.59828777 Ry Harris-Foulkes estimate = -426.59835322 Ry estimated scf accuracy < 0.00394056 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 1.1 total cpu time spent up to now is 442.9 secs total energy = -426.59832203 Ry Harris-Foulkes estimate = -426.59832320 Ry estimated scf accuracy < 0.00017700 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 2.0 total cpu time spent up to now is 478.5 secs total energy = -426.59831596 Ry Harris-Foulkes estimate = -426.59833915 Ry estimated scf accuracy < 0.00123437 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 2.0 total cpu time spent up to now is 514.0 secs total energy = -426.59832942 Ry Harris-Foulkes estimate = -426.59832915 Ry estimated scf accuracy < 0.00001057 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 553.0 secs total energy = -426.59832863 Ry Harris-Foulkes estimate = -426.59833134 Ry estimated scf accuracy < 0.00013920 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 587.5 secs total energy = -426.59833073 Ry Harris-Foulkes estimate = -426.59833047 Ry estimated scf accuracy < 0.00000339 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 622.1 secs total energy = -426.59833082 Ry Harris-Foulkes estimate = -426.59833081 Ry estimated scf accuracy < 0.00000245 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 655.4 secs total energy = -426.59833091 Ry Harris-Foulkes estimate = -426.59833099 Ry estimated scf accuracy < 0.00000854 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 691.3 secs total energy = -426.59833103 Ry Harris-Foulkes estimate = -426.59833101 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 725.9 secs total energy = -426.59833104 Ry Harris-Foulkes estimate = -426.59833104 Ry estimated scf accuracy < 0.00000066 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 758.3 secs total energy = -426.59833105 Ry Harris-Foulkes estimate = -426.59833105 Ry estimated scf accuracy < 0.00000036 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 788.5 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000012 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 818.2 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000015 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 850.9 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000015 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 879.7 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 909.9 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000007 Ry iteration # 24 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 940.4 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000009 Ry iteration # 25 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 971.4 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1002.8 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833107 Ry estimated scf accuracy < 0.00000030 Ry iteration # 27 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1034.0 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000006 Ry iteration # 28 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1063.7 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1092.8 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1121.5 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000001 Ry iteration # 31 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1152.6 secs total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 0.00000005 Ry iteration # 32 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1182.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6879 PWs) bands (ev): -8.2442 -8.2442 -6.1367 -6.1367 -6.1092 -6.1092 -5.1929 -5.1929 -5.1870 -5.1870 -5.1761 -5.1761 -5.1437 -5.1437 -5.0680 -5.0680 -5.0551 -5.0551 -3.2056 -3.2056 -3.0392 -3.0392 -3.0380 -3.0380 -3.0008 -3.0008 -2.9911 -2.9911 -2.9749 -2.9749 -2.9394 -2.9394 -2.9148 -2.9148 -2.8936 -2.8936 -2.4024 -2.4024 1.1955 1.1955 1.5460 1.5460 1.5540 1.5540 2.6610 2.6610 2.6773 2.6773 3.0854 3.0854 3.6809 3.6809 3.7021 3.7021 3.8688 3.8688 5.6858 5.6858 5.8236 5.8236 7.7095 7.7095 8.2098 8.2098 8.9033 8.9033 9.4741 9.4741 9.6403 9.6403 10.8234 10.8234 10.9621 10.9621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2260 ( 6864 PWs) bands (ev): -8.2078 -8.2078 -6.1924 -6.1855 -6.1194 -6.0982 -5.1923 -5.1908 -5.1863 -5.1834 -5.1737 -5.1736 -5.1500 -5.1444 -5.1139 -5.0925 -5.0483 -5.0472 -3.2063 -3.1604 -3.0549 -3.0416 -3.0357 -3.0222 -3.0176 -3.0099 -2.9927 -2.9902 -2.9624 -2.9603 -2.9474 -2.9355 -2.9245 -2.9185 -2.9066 -2.8950 -2.3709 -2.3396 0.7293 0.7349 1.4276 1.4309 1.7402 1.7470 2.3889 2.4029 2.5903 2.5974 3.3629 3.3825 3.8901 3.8910 4.3725 4.3815 4.5870 4.6096 5.4560 5.4996 5.6110 5.6188 7.3250 7.3735 8.1426 8.2310 8.6835 8.7094 9.0099 9.1559 9.8228 9.8670 10.4927 10.5706 10.8151 10.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4521 ( 6869 PWs) bands (ev): -8.1443 -8.1443 -6.2947 -6.2929 -6.0986 -6.0871 -5.1907 -5.1897 -5.1778 -5.1766 -5.1682 -5.1651 -5.1597 -5.1524 -5.1365 -5.1234 -5.0678 -5.0670 -3.1644 -3.1370 -3.0575 -3.0396 -3.0384 -3.0369 -3.0104 -3.0045 -2.9883 -2.9841 -2.9753 -2.9683 -2.9510 -2.9454 -2.9333 -2.9281 -2.9111 -2.8969 -2.2643 -2.2478 0.1853 0.1879 1.2500 1.2513 1.8131 1.8144 2.4805 2.4857 2.6094 2.6130 3.8428 3.8548 4.3315 4.3381 4.8262 4.8658 5.1875 5.1976 5.3763 5.4222 5.8330 5.8466 7.0711 7.1093 7.6767 7.7617 8.3458 8.4060 8.7906 8.8440 9.0548 9.2628 9.7563 9.7882 10.0371 10.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083 0.0878 ( 6864 PWs) bands (ev): -8.2078 -8.2078 -6.1924 -6.1855 -6.1194 -6.0982 -5.1923 -5.1908 -5.1863 -5.1834 -5.1737 -5.1736 -5.1500 -5.1444 -5.1139 -5.0925 -5.0483 -5.0472 -3.2063 -3.1604 -3.0549 -3.0416 -3.0357 -3.0222 -3.0176 -3.0099 -2.9927 -2.9902 -2.9624 -2.9603 -2.9474 -2.9355 -2.9245 -2.9185 -2.9066 -2.8950 -2.3709 -2.3396 0.7293 0.7349 1.4276 1.4309 1.7402 1.7470 2.3889 2.4029 2.5903 2.5974 3.3629 3.3825 3.8901 3.8910 4.3725 4.3815 4.5870 4.6096 5.4560 5.4996 5.6110 5.6188 7.3250 7.3735 8.1426 8.2310 8.6835 8.7094 9.0099 9.1559 9.8228 9.8670 10.4927 10.5706 10.8151 10.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083 0.3138 ( 6853 PWs) bands (ev): -8.1685 -8.1679 -6.2053 -6.1885 -6.1578 -6.1205 -5.1902 -5.1881 -5.1843 -5.1829 -5.1694 -5.1689 -5.1528 -5.1512 -5.1470 -5.1062 -5.0894 -5.0476 -3.1976 -3.1573 -3.0756 -3.0445 -3.0339 -3.0156 -3.0105 -3.0061 -3.0031 -2.9911 -2.9725 -2.9625 -2.9451 -2.9417 -2.9331 -2.9254 -2.9122 -2.9011 -2.3326 -2.3046 0.5279 0.5336 1.3484 1.3635 1.4913 1.4939 2.1953 2.2157 2.9581 2.9678 3.8386 3.8397 4.4131 4.4340 4.7743 4.8194 4.9920 5.0701 5.1689 5.1791 5.4708 5.5005 6.9540 6.9552 7.9033 7.9410 8.7294 8.7409 8.8746 9.2544 9.2745 9.5382 9.9406 10.2275 10.4613 10.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083 0.5398 ( 6874 PWs) bands (ev): -8.1132 -8.1121 -6.3016 -6.2912 -6.1498 -6.1316 -5.1906 -5.1870 -5.1797 -5.1749 -5.1681 -5.1633 -5.1618 -5.1567 -5.1445 -5.1161 -5.1023 -5.0623 -3.1681 -3.1212 -3.0684 -3.0449 -3.0318 -3.0291 -3.0176 -3.0007 -2.9943 -2.9856 -2.9818 -2.9706 -2.9529 -2.9495 -2.9396 -2.9220 -2.9119 -2.8950 -2.2284 -2.1989 0.2121 0.2157 1.2398 1.2562 1.5531 1.5599 2.2736 2.2993 3.0296 3.0354 3.9178 3.9420 4.4489 4.4918 4.8123 4.9080 5.1306 5.1748 5.3713 5.4247 5.8205 5.8457 6.9180 6.9665 7.5714 7.7254 8.3409 8.6080 8.9561 9.1313 9.2238 9.4772 9.7624 9.9021 10.1364 10.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083-0.3643 ( 6870 PWs) bands (ev): -8.1214 -8.1205 -6.3162 -6.3076 -6.1522 -6.1356 -5.1919 -5.1868 -5.1809 -5.1780 -5.1723 -5.1685 -5.1589 -5.1498 -5.1238 -5.1028 -5.0859 -5.0501 -3.1550 -3.0971 -3.0542 -3.0472 -3.0378 -3.0328 -3.0159 -3.0053 -3.0009 -2.9864 -2.9749 -2.9665 -2.9513 -2.9436 -2.9300 -2.9175 -2.9024 -2.8934 -2.2123 -2.1774 0.2895 0.2955 1.3130 1.3308 1.6716 1.6722 2.1549 2.1808 2.8386 2.8633 3.5388 3.5695 4.1922 4.2376 4.7821 4.8570 5.1032 5.1407 5.5036 5.5710 5.7042 5.7794 7.0327 7.0775 7.5794 7.7689 8.5594 8.7108 9.0467 9.1841 9.4063 9.5894 10.1745 10.4058 10.4845 10.7288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083-0.1383 ( 6866 PWs) bands (ev): -8.1812 -8.1808 -6.2379 -6.2168 -6.1527 -6.1317 -5.1920 -5.1891 -5.1858 -5.1802 -5.1750 -5.1746 -5.1547 -5.1449 -5.1022 -5.0838 -5.0687 -5.0302 -3.1784 -3.1305 -3.0497 -3.0448 -3.0350 -3.0230 -3.0205 -3.0110 -2.9900 -2.9878 -2.9711 -2.9544 -2.9444 -2.9371 -2.9246 -2.9072 -2.8995 -2.8953 -2.3096 -2.2693 0.6445 0.6497 1.4904 1.5061 1.8592 1.8752 1.9626 1.9709 2.5961 2.6289 3.2224 3.2686 4.0859 4.1164 4.3197 4.3600 4.8558 4.9109 5.3429 5.4560 5.6441 5.7400 7.3066 7.3347 7.7281 7.8575 8.6696 8.7518 9.1313 9.4301 9.9872 10.2866 10.4537 10.6504 10.9741 11.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166 0.1755 ( 6869 PWs) bands (ev): -8.1443 -8.1443 -6.2947 -6.2929 -6.0986 -6.0871 -5.1907 -5.1897 -5.1778 -5.1766 -5.1682 -5.1651 -5.1597 -5.1524 -5.1365 -5.1234 -5.0678 -5.0670 -3.1644 -3.1370 -3.0575 -3.0396 -3.0384 -3.0369 -3.0104 -3.0045 -2.9883 -2.9841 -2.9753 -2.9683 -2.9510 -2.9454 -2.9333 -2.9281 -2.9111 -2.8969 -2.2643 -2.2478 0.1853 0.1879 1.2500 1.2513 1.8131 1.8144 2.4805 2.4857 2.6094 2.6130 3.8428 3.8548 4.3315 4.3381 4.8262 4.8658 5.1875 5.1976 5.3763 5.4222 5.8330 5.8466 7.0711 7.1093 7.6767 7.7617 8.3458 8.4060 8.7906 8.8440 9.0548 9.2628 9.7563 9.7882 10.0371 10.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166 0.4015 ( 6874 PWs) bands (ev): -8.1132 -8.1121 -6.3016 -6.2912 -6.1498 -6.1316 -5.1906 -5.1870 -5.1797 -5.1749 -5.1681 -5.1633 -5.1618 -5.1567 -5.1445 -5.1161 -5.1023 -5.0623 -3.1681 -3.1212 -3.0684 -3.0449 -3.0318 -3.0291 -3.0176 -3.0007 -2.9943 -2.9856 -2.9818 -2.9706 -2.9529 -2.9495 -2.9396 -2.9220 -2.9119 -2.8950 -2.2284 -2.1989 0.2121 0.2157 1.2398 1.2562 1.5531 1.5599 2.2736 2.2993 3.0296 3.0354 3.9178 3.9420 4.4489 4.4918 4.8123 4.9080 5.1306 5.1748 5.3713 5.4247 5.8205 5.8457 6.9180 6.9665 7.5714 7.7254 8.3409 8.6080 8.9561 9.1313 9.2238 9.4772 9.7624 9.9021 10.1364 10.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166 0.6276 ( 6870 PWs) bands (ev): -8.0669 -8.0657 -6.3479 -6.3378 -6.2025 -6.1927 -5.1875 -5.1866 -5.1806 -5.1783 -5.1721 -5.1696 -5.1566 -5.1517 -5.1385 -5.1216 -5.0904 -5.0650 -3.1244 -3.1237 -3.0561 -3.0491 -3.0384 -3.0312 -3.0140 -3.0029 -3.0017 -2.9808 -2.9754 -2.9678 -2.9649 -2.9380 -2.9328 -2.9253 -2.9112 -2.8954 -2.1288 -2.1136 0.2791 0.2840 1.1989 1.2072 1.4264 1.4402 2.3648 2.3831 2.9451 2.9568 3.6677 3.6783 4.4069 4.4245 4.6040 4.6393 5.0608 5.1062 5.5428 5.6007 6.0201 6.0430 6.8064 6.8125 7.8179 7.8880 8.8488 8.8681 9.1821 9.4225 9.5559 9.5785 10.0860 10.2665 10.4928 10.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166-0.2766 ( 6868 PWs) bands (ev): -8.0720 -8.0713 -6.3564 -6.3528 -6.2025 -6.1899 -5.1906 -5.1837 -5.1811 -5.1776 -5.1750 -5.1719 -5.1576 -5.1497 -5.1237 -5.1196 -5.0764 -5.0573 -3.1396 -3.0750 -3.0541 -3.0465 -3.0423 -3.0309 -3.0278 -3.0125 -3.0015 -2.9792 -2.9678 -2.9566 -2.9537 -2.9435 -2.9384 -2.9177 -2.9054 -2.8961 -2.1268 -2.0980 0.3757 0.3806 1.2473 1.2632 1.4102 1.4138 2.2648 2.2983 2.7881 2.8352 3.5751 3.5899 4.1752 4.2723 4.7006 4.7675 4.9095 4.9739 5.6905 5.7070 5.9090 5.9227 6.9123 6.9459 7.7670 7.9874 8.7688 8.8260 9.1869 9.4458 9.6545 9.9052 10.1678 10.3695 10.5100 10.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166-0.0505 ( 6870 PWs) bands (ev): -8.1214 -8.1205 -6.3162 -6.3076 -6.1522 -6.1356 -5.1919 -5.1868 -5.1809 -5.1780 -5.1723 -5.1685 -5.1589 -5.1498 -5.1238 -5.1028 -5.0859 -5.0501 -3.1550 -3.0971 -3.0542 -3.0472 -3.0378 -3.0328 -3.0159 -3.0053 -3.0009 -2.9864 -2.9749 -2.9665 -2.9513 -2.9436 -2.9300 -2.9175 -2.9024 -2.8934 -2.2123 -2.1774 0.2895 0.2955 1.3130 1.3308 1.6716 1.6722 2.1549 2.1808 2.8386 2.8633 3.5388 3.5695 4.1922 4.2376 4.7821 4.8570 5.1032 5.1407 5.5036 5.5710 5.7042 5.7794 7.0327 7.0775 7.5794 7.7689 8.5594 8.7108 9.0467 9.1841 9.4063 9.5894 10.1745 10.4058 10.4845 10.7288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583 0.0878 ( 6864 PWs) bands (ev): -8.2078 -8.2078 -6.1924 -6.1855 -6.1194 -6.0982 -5.1923 -5.1908 -5.1863 -5.1834 -5.1737 -5.1736 -5.1500 -5.1444 -5.1139 -5.0925 -5.0483 -5.0472 -3.2063 -3.1604 -3.0549 -3.0416 -3.0357 -3.0222 -3.0176 -3.0099 -2.9927 -2.9902 -2.9624 -2.9603 -2.9474 -2.9355 -2.9245 -2.9185 -2.9066 -2.8950 -2.3709 -2.3396 0.7293 0.7349 1.4276 1.4309 1.7402 1.7470 2.3889 2.4029 2.5903 2.5974 3.3629 3.3825 3.8901 3.8910 4.3725 4.3815 4.5870 4.6096 5.4560 5.4996 5.6110 5.6188 7.3250 7.3735 8.1426 8.2310 8.6835 8.7094 9.0099 9.1559 9.8228 9.8670 10.4927 10.5706 10.8151 10.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583 0.3138 ( 6853 PWs) bands (ev): -8.1685 -8.1679 -6.2053 -6.1885 -6.1578 -6.1205 -5.1902 -5.1881 -5.1843 -5.1829 -5.1694 -5.1689 -5.1528 -5.1512 -5.1470 -5.1062 -5.0894 -5.0476 -3.1976 -3.1573 -3.0756 -3.0445 -3.0339 -3.0156 -3.0105 -3.0061 -3.0031 -2.9911 -2.9725 -2.9625 -2.9451 -2.9417 -2.9331 -2.9254 -2.9122 -2.9011 -2.3326 -2.3046 0.5279 0.5336 1.3484 1.3635 1.4913 1.4939 2.1953 2.2157 2.9581 2.9678 3.8386 3.8397 4.4131 4.4340 4.7743 4.8194 4.9920 5.0701 5.1689 5.1791 5.4708 5.5005 6.9540 6.9552 7.9033 7.9410 8.7294 8.7409 8.8746 9.2544 9.2745 9.5382 9.9406 10.2275 10.4613 10.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583 0.5398 ( 6874 PWs) bands (ev): -8.1132 -8.1121 -6.3016 -6.2912 -6.1498 -6.1316 -5.1906 -5.1870 -5.1797 -5.1749 -5.1681 -5.1633 -5.1618 -5.1567 -5.1445 -5.1161 -5.1023 -5.0623 -3.1681 -3.1212 -3.0684 -3.0449 -3.0318 -3.0291 -3.0176 -3.0007 -2.9943 -2.9856 -2.9818 -2.9706 -2.9529 -2.9495 -2.9396 -2.9220 -2.9119 -2.8950 -2.2284 -2.1989 0.2121 0.2157 1.2398 1.2562 1.5531 1.5599 2.2736 2.2993 3.0296 3.0354 3.9178 3.9420 4.4489 4.4918 4.8123 4.9080 5.1306 5.1748 5.3713 5.4247 5.8205 5.8457 6.9180 6.9665 7.5714 7.7254 8.3409 8.6080 8.9561 9.1313 9.2238 9.4772 9.7624 9.9021 10.1364 10.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583-0.3643 ( 6870 PWs) bands (ev): -8.1214 -8.1205 -6.3162 -6.3076 -6.1522 -6.1356 -5.1919 -5.1868 -5.1809 -5.1780 -5.1723 -5.1685 -5.1589 -5.1498 -5.1238 -5.1028 -5.0859 -5.0501 -3.1550 -3.0971 -3.0542 -3.0472 -3.0378 -3.0328 -3.0159 -3.0053 -3.0009 -2.9864 -2.9749 -2.9665 -2.9513 -2.9436 -2.9300 -2.9175 -2.9024 -2.8934 -2.2123 -2.1774 0.2895 0.2955 1.3130 1.3308 1.6716 1.6722 2.1549 2.1808 2.8386 2.8633 3.5388 3.5695 4.1922 4.2376 4.7821 4.8570 5.1032 5.1407 5.5036 5.5710 5.7042 5.7794 7.0327 7.0775 7.5794 7.7689 8.5594 8.7108 9.0467 9.1841 9.4063 9.5894 10.1745 10.4058 10.4845 10.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583-0.1383 ( 6866 PWs) bands (ev): -8.1812 -8.1808 -6.2379 -6.2168 -6.1527 -6.1317 -5.1920 -5.1891 -5.1858 -5.1802 -5.1750 -5.1746 -5.1547 -5.1449 -5.1022 -5.0838 -5.0687 -5.0302 -3.1784 -3.1305 -3.0497 -3.0448 -3.0350 -3.0230 -3.0205 -3.0110 -2.9900 -2.9878 -2.9711 -2.9544 -2.9444 -2.9371 -2.9246 -2.9072 -2.8995 -2.8953 -2.3096 -2.2693 0.6445 0.6497 1.4904 1.5061 1.8592 1.8752 1.9626 1.9709 2.5961 2.6289 3.2224 3.2686 4.0859 4.1164 4.3197 4.3600 4.8558 4.9109 5.3429 5.4560 5.6441 5.7400 7.3066 7.3347 7.7281 7.8575 8.6696 8.7518 9.1313 9.4301 9.9872 10.2866 10.4537 10.6504 10.9741 11.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666 0.1755 ( 6853 PWs) bands (ev): -8.1685 -8.1679 -6.2053 -6.1885 -6.1578 -6.1205 -5.1902 -5.1881 -5.1843 -5.1829 -5.1694 -5.1689 -5.1528 -5.1512 -5.1470 -5.1062 -5.0894 -5.0476 -3.1976 -3.1573 -3.0756 -3.0445 -3.0339 -3.0156 -3.0105 -3.0061 -3.0031 -2.9911 -2.9725 -2.9625 -2.9451 -2.9417 -2.9331 -2.9254 -2.9122 -2.9011 -2.3326 -2.3046 0.5279 0.5336 1.3484 1.3635 1.4913 1.4939 2.1953 2.2157 2.9581 2.9678 3.8386 3.8397 4.4131 4.4340 4.7743 4.8194 4.9920 5.0701 5.1689 5.1791 5.4708 5.5005 6.9540 6.9552 7.9033 7.9410 8.7294 8.7409 8.8746 9.2544 9.2745 9.5382 9.9406 10.2275 10.4613 10.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666 0.4015 ( 6870 PWs) bands (ev): -8.1305 -8.1305 -6.2071 -6.2033 -6.2033 -6.1622 -5.1874 -5.1845 -5.1845 -5.1827 -5.1649 -5.1649 -5.1603 -5.1583 -5.1583 -5.1116 -5.1116 -5.0715 -3.1864 -3.1864 -3.1007 -3.0399 -3.0399 -3.0162 -3.0162 -2.9984 -2.9860 -2.9783 -2.9783 -2.9743 -2.9403 -2.9397 -2.9397 -2.9311 -2.9311 -2.8934 -2.2721 -2.2721 0.6844 0.6844 1.1956 1.2050 1.2050 1.2119 2.7211 2.7285 2.7285 2.7558 4.3662 4.3662 4.5750 4.5750 4.7043 4.7219 4.7679 4.7679 5.2343 5.2343 5.3191 5.3494 6.3415 6.3415 8.5569 8.5569 8.7426 8.9074 9.1916 9.1916 9.4178 9.4178 10.1042 10.1609 10.1609 10.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666 0.6276 ( 6872 PWs) bands (ev): -8.0835 -8.0834 -6.3118 -6.3061 -6.1944 -6.1824 -5.1888 -5.1849 -5.1804 -5.1793 -5.1713 -5.1695 -5.1568 -5.1542 -5.1365 -5.1185 -5.1012 -5.0856 -3.1714 -3.1428 -3.0793 -3.0422 -3.0407 -3.0313 -3.0223 -2.9948 -2.9899 -2.9888 -2.9750 -2.9640 -2.9500 -2.9497 -2.9303 -2.9283 -2.9155 -2.8874 -2.1687 -2.1481 0.5377 0.5401 1.0744 1.0824 1.4189 1.4212 2.7075 2.7078 2.7501 2.7676 3.8459 3.8685 4.1538 4.1787 4.5171 4.5204 5.2221 5.2287 5.3846 5.4350 5.4988 5.5122 6.7288 6.7561 8.1118 8.1628 9.0972 9.1060 9.2567 9.3191 9.7053 9.9071 10.2353 10.3428 10.4759 10.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666-0.2766 ( 6858 PWs) bands (ev): -8.0955 -8.0946 -6.3253 -6.3190 -6.1865 -6.1846 -5.1921 -5.1858 -5.1799 -5.1781 -5.1746 -5.1705 -5.1612 -5.1490 -5.1029 -5.1028 -5.0960 -5.0689 -3.1356 -3.1183 -3.0493 -3.0458 -3.0430 -3.0344 -3.0140 -3.0049 -3.0021 -2.9980 -2.9717 -2.9672 -2.9481 -2.9432 -2.9335 -2.9213 -2.8935 -2.8901 -2.1511 -2.1372 0.5270 0.5298 1.0919 1.1022 1.6335 1.6337 2.2702 2.2879 2.6018 2.6199 3.5730 3.5846 4.1420 4.1797 4.5106 4.5784 5.2838 5.3453 5.5128 5.5131 5.8710 5.8988 6.8933 6.9367 7.6479 7.7301 8.7824 8.8541 9.2617 9.2888 9.7136 9.9362 10.3642 10.3667 10.7038 10.9422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666-0.0505 ( 6865 PWs) bands (ev): -8.1489 -8.1477 -6.2335 -6.2144 -6.1901 -6.1804 -5.1908 -5.1896 -5.1826 -5.1804 -5.1733 -5.1730 -5.1556 -5.1474 -5.1212 -5.0894 -5.0861 -5.0414 -3.1541 -3.1312 -3.0519 -3.0444 -3.0339 -3.0276 -3.0151 -3.0112 -2.9930 -2.9913 -2.9830 -2.9602 -2.9478 -2.9420 -2.9327 -2.9089 -2.9014 -2.8951 -2.2553 -2.2359 0.5030 0.5050 1.3059 1.3227 1.7451 1.7469 1.9368 1.9410 2.7228 2.7514 3.5253 3.5295 4.3259 4.3370 4.6661 4.7254 5.1475 5.1556 5.3133 5.3139 5.7636 5.8136 7.1590 7.1973 7.5819 7.6171 8.6551 8.7054 9.1671 9.4409 9.5122 9.8427 10.1515 10.4032 10.5279 10.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749 0.2633 ( 6874 PWs) bands (ev): -8.1132 -8.1121 -6.3016 -6.2912 -6.1498 -6.1316 -5.1906 -5.1870 -5.1797 -5.1749 -5.1681 -5.1633 -5.1618 -5.1567 -5.1445 -5.1161 -5.1023 -5.0623 -3.1681 -3.1212 -3.0684 -3.0449 -3.0318 -3.0291 -3.0176 -3.0007 -2.9943 -2.9856 -2.9818 -2.9706 -2.9529 -2.9495 -2.9396 -2.9220 -2.9119 -2.8950 -2.2284 -2.1989 0.2121 0.2157 1.2398 1.2562 1.5531 1.5599 2.2736 2.2993 3.0296 3.0354 3.9178 3.9420 4.4489 4.4918 4.8123 4.9080 5.1306 5.1748 5.3713 5.4247 5.8205 5.8457 6.9180 6.9665 7.5714 7.7254 8.3409 8.6080 8.9561 9.1313 9.2238 9.4772 9.7624 9.9021 10.1364 10.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749 0.4893 ( 6872 PWs) bands (ev): -8.0835 -8.0834 -6.3118 -6.3061 -6.1944 -6.1824 -5.1888 -5.1849 -5.1804 -5.1793 -5.1713 -5.1695 -5.1568 -5.1542 -5.1365 -5.1185 -5.1012 -5.0856 -3.1714 -3.1428 -3.0793 -3.0422 -3.0407 -3.0313 -3.0223 -2.9948 -2.9899 -2.9888 -2.9750 -2.9640 -2.9500 -2.9497 -2.9303 -2.9283 -2.9155 -2.8874 -2.1687 -2.1481 0.5377 0.5401 1.0744 1.0824 1.4189 1.4212 2.7075 2.7078 2.7501 2.7676 3.8459 3.8685 4.1538 4.1787 4.5171 4.5204 5.2221 5.2287 5.3846 5.4350 5.4988 5.5122 6.7288 6.7561 8.1118 8.1628 9.0972 9.1060 9.2567 9.3191 9.7053 9.9071 10.2353 10.3428 10.4759 10.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749 0.7153 ( 6878 PWs) bands (ev): -8.0416 -8.0410 -6.3418 -6.3369 -6.2458 -6.2339 -5.1895 -5.1864 -5.1794 -5.1786 -5.1771 -5.1722 -5.1546 -5.1500 -5.1287 -5.1220 -5.1097 -5.0837 -3.1535 -3.1355 -3.0655 -3.0472 -3.0456 -3.0304 -3.0249 -3.0001 -2.9935 -2.9890 -2.9723 -2.9648 -2.9500 -2.9452 -2.9265 -2.9198 -2.9164 -2.8932 -2.0942 -2.0665 0.6358 0.6416 1.0310 1.0318 1.3178 1.3257 2.6254 2.6389 2.6734 2.7251 3.3520 3.3664 4.2217 4.2708 4.5503 4.5792 5.2072 5.2377 5.5866 5.6958 5.8251 5.9010 6.8601 6.8858 8.1497 8.2334 8.8520 8.8630 9.6575 9.6963 9.8462 9.8708 10.3144 10.4678 10.6418 10.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749-0.1888 ( 6862 PWs) bands (ev): -8.0476 -8.0455 -6.3376 -6.3332 -6.2366 -6.2257 -5.1917 -5.1871 -5.1794 -5.1773 -5.1743 -5.1695 -5.1599 -5.1518 -5.1299 -5.1222 -5.0961 -5.0785 -3.1429 -3.0960 -3.0549 -3.0475 -3.0405 -3.0361 -3.0211 -3.0085 -2.9987 -2.9902 -2.9739 -2.9631 -2.9513 -2.9464 -2.9384 -2.9184 -2.9093 -2.9041 -2.1082 -2.0752 0.3979 0.4112 0.9276 0.9334 1.5777 1.5927 2.2905 2.3201 2.8120 2.8520 3.2585 3.2748 4.4920 4.5938 4.8171 4.9007 5.4414 5.4860 5.6473 5.7533 6.0958 6.1481 6.8533 6.9241 7.6970 7.8050 8.4854 8.5956 9.2202 9.2819 9.6092 9.7504 9.9916 10.2398 10.5220 10.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749 0.0372 ( 6873 PWs) bands (ev): -8.0927 -8.0904 -6.2966 -6.2847 -6.1970 -6.1782 -5.1920 -5.1859 -5.1826 -5.1768 -5.1692 -5.1664 -5.1566 -5.1521 -5.1431 -5.1160 -5.1018 -5.0620 -3.1501 -3.0891 -3.0531 -3.0492 -3.0344 -3.0283 -3.0178 -3.0132 -2.9951 -2.9905 -2.9843 -2.9663 -2.9601 -2.9490 -2.9433 -2.9240 -2.9058 -2.8991 -2.1838 -2.1516 0.1764 0.1855 1.1222 1.1310 1.5702 1.6018 2.0989 2.1421 3.0687 3.1048 3.5522 3.5627 4.6754 4.7874 4.9087 5.0537 5.4181 5.4740 5.6154 5.7002 5.9959 6.0390 6.9204 7.0808 7.4604 7.5373 7.9739 8.3146 8.9095 9.1601 9.1967 9.4480 9.6359 9.7746 10.3516 10.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1702 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584-0.0878 ( 6870 PWs) bands (ev): -8.1214 -8.1205 -6.3162 -6.3076 -6.1522 -6.1356 -5.1919 -5.1868 -5.1809 -5.1780 -5.1723 -5.1685 -5.1589 -5.1498 -5.1238 -5.1028 -5.0859 -5.0501 -3.1550 -3.0971 -3.0542 -3.0472 -3.0378 -3.0328 -3.0159 -3.0053 -3.0009 -2.9864 -2.9749 -2.9665 -2.9513 -2.9436 -2.9300 -2.9175 -2.9024 -2.8934 -2.2123 -2.1774 0.2895 0.2955 1.3130 1.3308 1.6716 1.6722 2.1549 2.1808 2.8386 2.8633 3.5388 3.5695 4.1922 4.2376 4.7821 4.8570 5.1032 5.1407 5.5036 5.5710 5.7042 5.7794 7.0327 7.0775 7.5794 7.7689 8.5594 8.7108 9.0467 9.1841 9.4063 9.5894 10.1745 10.4058 10.4845 10.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584 0.1383 ( 6858 PWs) bands (ev): -8.0955 -8.0946 -6.3253 -6.3190 -6.1865 -6.1846 -5.1921 -5.1858 -5.1799 -5.1781 -5.1746 -5.1705 -5.1612 -5.1490 -5.1029 -5.1028 -5.0960 -5.0689 -3.1356 -3.1183 -3.0493 -3.0458 -3.0430 -3.0344 -3.0140 -3.0049 -3.0021 -2.9980 -2.9717 -2.9672 -2.9481 -2.9432 -2.9335 -2.9213 -2.8935 -2.8901 -2.1511 -2.1372 0.5270 0.5298 1.0919 1.1022 1.6335 1.6337 2.2702 2.2879 2.6018 2.6199 3.5730 3.5846 4.1420 4.1797 4.5106 4.5784 5.2838 5.3453 5.5128 5.5131 5.8710 5.8988 6.8933 6.9367 7.6479 7.7301 8.7824 8.8541 9.2617 9.2888 9.7136 9.9362 10.3642 10.3667 10.7038 10.9422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584 0.3643 ( 6862 PWs) bands (ev): -8.0476 -8.0455 -6.3376 -6.3332 -6.2366 -6.2257 -5.1917 -5.1871 -5.1794 -5.1773 -5.1743 -5.1695 -5.1599 -5.1518 -5.1299 -5.1222 -5.0961 -5.0785 -3.1429 -3.0960 -3.0549 -3.0475 -3.0405 -3.0361 -3.0211 -3.0085 -2.9987 -2.9902 -2.9739 -2.9631 -2.9513 -2.9464 -2.9384 -2.9184 -2.9093 -2.9041 -2.1082 -2.0752 0.3979 0.4112 0.9276 0.9334 1.5777 1.5927 2.2905 2.3201 2.8120 2.8520 3.2585 3.2748 4.4920 4.5938 4.8171 4.9007 5.4414 5.4860 5.6473 5.7533 6.0958 6.1481 6.8533 6.9241 7.6970 7.8050 8.4854 8.5956 9.2202 9.2819 9.6092 9.7504 9.9916 10.2398 10.5220 10.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584-0.5398 ( 6866 PWs) bands (ev): -8.0459 -8.0430 -6.3194 -6.3087 -6.2356 -6.2333 -5.1906 -5.1888 -5.1789 -5.1780 -5.1707 -5.1635 -5.1581 -5.1539 -5.1460 -5.1348 -5.0939 -5.0862 -3.1326 -3.1010 -3.0563 -3.0516 -3.0327 -3.0309 -3.0154 -3.0055 -3.0050 -2.9831 -2.9778 -2.9677 -2.9586 -2.9548 -2.9407 -2.9359 -2.9101 -2.9067 -2.1174 -2.0939 0.2041 0.2171 0.8530 0.8607 1.6345 1.6446 2.2935 2.3043 2.9660 2.9924 3.4121 3.4193 4.7976 4.8124 4.9115 4.9573 5.6250 5.8114 5.9416 5.9723 6.2509 6.3452 6.5900 6.6915 7.5829 7.5879 7.7959 8.2079 9.1440 9.1693 9.3714 9.4598 10.0103 10.1635 10.2106 10.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584-0.3138 ( 6873 PWs) bands (ev): -8.0927 -8.0904 -6.2966 -6.2847 -6.1970 -6.1782 -5.1920 -5.1859 -5.1826 -5.1768 -5.1692 -5.1664 -5.1566 -5.1521 -5.1431 -5.1160 -5.1018 -5.0620 -3.1501 -3.0891 -3.0531 -3.0492 -3.0344 -3.0283 -3.0178 -3.0132 -2.9951 -2.9905 -2.9843 -2.9663 -2.9601 -2.9490 -2.9433 -2.9240 -2.9058 -2.8991 -2.1838 -2.1516 0.1764 0.1855 1.1222 1.1310 1.5702 1.6018 2.0989 2.1421 3.0687 3.1048 3.5522 3.5627 4.6754 4.7874 4.9087 5.0537 5.4181 5.4740 5.6154 5.7002 5.9959 6.0390 6.9204 7.0808 7.4604 7.5373 7.9739 8.3146 8.9095 9.1601 9.1967 9.4480 9.6359 9.7746 10.3516 10.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1702 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501 0.0000 ( 6866 PWs) bands (ev): -8.1812 -8.1808 -6.2379 -6.2168 -6.1527 -6.1317 -5.1920 -5.1891 -5.1858 -5.1802 -5.1750 -5.1746 -5.1547 -5.1449 -5.1022 -5.0838 -5.0687 -5.0302 -3.1784 -3.1305 -3.0497 -3.0448 -3.0350 -3.0230 -3.0205 -3.0110 -2.9900 -2.9878 -2.9711 -2.9544 -2.9444 -2.9371 -2.9246 -2.9072 -2.8995 -2.8953 -2.3096 -2.2693 0.6445 0.6497 1.4904 1.5061 1.8592 1.8752 1.9626 1.9709 2.5961 2.6289 3.2224 3.2686 4.0859 4.1164 4.3197 4.3600 4.8558 4.9109 5.3429 5.4560 5.6441 5.7400 7.3066 7.3347 7.7281 7.8575 8.6696 8.7518 9.1313 9.4301 9.9872 10.2866 10.4537 10.6504 10.9741 11.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501 0.2260 ( 6865 PWs) bands (ev): -8.1489 -8.1477 -6.2335 -6.2144 -6.1901 -6.1804 -5.1908 -5.1896 -5.1826 -5.1804 -5.1733 -5.1730 -5.1556 -5.1474 -5.1212 -5.0894 -5.0861 -5.0414 -3.1541 -3.1312 -3.0519 -3.0444 -3.0339 -3.0276 -3.0151 -3.0112 -2.9930 -2.9913 -2.9830 -2.9602 -2.9478 -2.9420 -2.9327 -2.9089 -2.9014 -2.8951 -2.2553 -2.2359 0.5030 0.5050 1.3059 1.3227 1.7451 1.7469 1.9368 1.9410 2.7228 2.7514 3.5253 3.5295 4.3259 4.3370 4.6661 4.7254 5.1475 5.1556 5.3133 5.3139 5.7636 5.8136 7.1590 7.1973 7.5819 7.6171 8.6551 8.7054 9.1671 9.4409 9.5122 9.8427 10.1515 10.4032 10.5279 10.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501 0.4521 ( 6873 PWs) bands (ev): -8.0927 -8.0904 -6.2966 -6.2847 -6.1970 -6.1782 -5.1920 -5.1859 -5.1826 -5.1768 -5.1692 -5.1664 -5.1566 -5.1521 -5.1431 -5.1160 -5.1018 -5.0620 -3.1501 -3.0891 -3.0531 -3.0492 -3.0344 -3.0283 -3.0178 -3.0132 -2.9951 -2.9905 -2.9843 -2.9663 -2.9601 -2.9490 -2.9433 -2.9240 -2.9058 -2.8991 -2.1838 -2.1516 0.1764 0.1855 1.1222 1.1310 1.5702 1.6018 2.0989 2.1421 3.0687 3.1048 3.5522 3.5627 4.6754 4.7874 4.9087 5.0537 5.4181 5.4740 5.6154 5.7002 5.9959 6.0390 6.9204 7.0808 7.4604 7.5373 7.9739 8.3146 8.9095 9.1601 9.1967 9.4480 9.6359 9.7746 10.3516 10.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1702 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501-0.4521 ( 6873 PWs) bands (ev): -8.0927 -8.0904 -6.2966 -6.2847 -6.1970 -6.1782 -5.1920 -5.1859 -5.1826 -5.1768 -5.1692 -5.1664 -5.1566 -5.1521 -5.1431 -5.1160 -5.1018 -5.0620 -3.1501 -3.0891 -3.0531 -3.0492 -3.0344 -3.0283 -3.0178 -3.0132 -2.9951 -2.9905 -2.9843 -2.9663 -2.9601 -2.9490 -2.9433 -2.9240 -2.9058 -2.8991 -2.1838 -2.1516 0.1764 0.1855 1.1222 1.1310 1.5702 1.6018 2.0989 2.1421 3.0687 3.1048 3.5522 3.5627 4.6754 4.7874 4.9087 5.0537 5.4181 5.4740 5.6154 5.7002 5.9959 6.0390 6.9204 7.0808 7.4604 7.5373 7.9739 8.3146 8.9095 9.1601 9.1967 9.4480 9.6359 9.7746 10.3516 10.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1702 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501-0.2260 ( 6865 PWs) bands (ev): -8.1489 -8.1477 -6.2335 -6.2144 -6.1901 -6.1804 -5.1908 -5.1896 -5.1826 -5.1804 -5.1733 -5.1730 -5.1556 -5.1474 -5.1212 -5.0894 -5.0861 -5.0414 -3.1541 -3.1312 -3.0519 -3.0444 -3.0339 -3.0276 -3.0151 -3.0112 -2.9930 -2.9913 -2.9830 -2.9602 -2.9478 -2.9420 -2.9327 -2.9089 -2.9014 -2.8951 -2.2553 -2.2359 0.5030 0.5050 1.3059 1.3227 1.7451 1.7469 1.9368 1.9410 2.7228 2.7514 3.5253 3.5295 4.3259 4.3370 4.6661 4.7254 5.1475 5.1556 5.3133 5.3139 5.7636 5.8136 7.1590 7.1973 7.5819 7.6171 8.6551 8.7054 9.1671 9.4409 9.5122 9.8427 10.1515 10.4032 10.5279 10.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165 0.1755 ( 6869 PWs) bands (ev): -8.1443 -8.1443 -6.2947 -6.2929 -6.0986 -6.0871 -5.1907 -5.1897 -5.1778 -5.1766 -5.1682 -5.1651 -5.1597 -5.1524 -5.1365 -5.1234 -5.0678 -5.0670 -3.1644 -3.1370 -3.0575 -3.0396 -3.0384 -3.0369 -3.0104 -3.0045 -2.9883 -2.9841 -2.9753 -2.9683 -2.9510 -2.9454 -2.9333 -2.9281 -2.9111 -2.8969 -2.2643 -2.2478 0.1853 0.1879 1.2500 1.2513 1.8131 1.8144 2.4805 2.4857 2.6094 2.6130 3.8428 3.8548 4.3315 4.3381 4.8262 4.8658 5.1875 5.1976 5.3763 5.4222 5.8330 5.8466 7.0711 7.1093 7.6767 7.7617 8.3458 8.4060 8.7906 8.8440 9.0548 9.2628 9.7563 9.7882 10.0371 10.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165 0.4015 ( 6874 PWs) bands (ev): -8.1132 -8.1121 -6.3016 -6.2912 -6.1498 -6.1316 -5.1906 -5.1870 -5.1797 -5.1749 -5.1681 -5.1633 -5.1618 -5.1567 -5.1445 -5.1161 -5.1023 -5.0623 -3.1681 -3.1212 -3.0684 -3.0449 -3.0318 -3.0291 -3.0176 -3.0007 -2.9943 -2.9856 -2.9818 -2.9706 -2.9529 -2.9495 -2.9396 -2.9220 -2.9119 -2.8950 -2.2284 -2.1989 0.2121 0.2157 1.2398 1.2562 1.5531 1.5599 2.2736 2.2993 3.0296 3.0354 3.9178 3.9420 4.4489 4.4918 4.8123 4.9080 5.1306 5.1748 5.3713 5.4247 5.8205 5.8457 6.9180 6.9665 7.5714 7.7254 8.3409 8.6080 8.9561 9.1313 9.2238 9.4772 9.7624 9.9021 10.1364 10.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165 0.6276 ( 6870 PWs) bands (ev): -8.0669 -8.0657 -6.3479 -6.3378 -6.2025 -6.1927 -5.1875 -5.1866 -5.1806 -5.1783 -5.1721 -5.1696 -5.1566 -5.1517 -5.1385 -5.1216 -5.0904 -5.0650 -3.1244 -3.1237 -3.0561 -3.0491 -3.0384 -3.0312 -3.0140 -3.0029 -3.0017 -2.9808 -2.9754 -2.9678 -2.9649 -2.9380 -2.9328 -2.9253 -2.9112 -2.8954 -2.1288 -2.1136 0.2791 0.2840 1.1989 1.2072 1.4264 1.4402 2.3648 2.3831 2.9451 2.9568 3.6677 3.6783 4.4069 4.4245 4.6040 4.6393 5.0608 5.1062 5.5428 5.6007 6.0201 6.0430 6.8064 6.8125 7.8179 7.8880 8.8488 8.8681 9.1821 9.4225 9.5559 9.5785 10.0860 10.2665 10.4928 10.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165-0.2766 ( 6868 PWs) bands (ev): -8.0720 -8.0713 -6.3564 -6.3528 -6.2025 -6.1899 -5.1906 -5.1837 -5.1811 -5.1776 -5.1750 -5.1719 -5.1576 -5.1497 -5.1237 -5.1196 -5.0764 -5.0573 -3.1396 -3.0750 -3.0541 -3.0465 -3.0423 -3.0309 -3.0278 -3.0125 -3.0015 -2.9792 -2.9678 -2.9566 -2.9537 -2.9435 -2.9384 -2.9177 -2.9054 -2.8961 -2.1268 -2.0980 0.3757 0.3806 1.2473 1.2632 1.4102 1.4138 2.2648 2.2983 2.7881 2.8352 3.5751 3.5899 4.1752 4.2723 4.7006 4.7675 4.9095 4.9739 5.6905 5.7070 5.9090 5.9227 6.9123 6.9459 7.7670 7.9874 8.7688 8.8260 9.1869 9.4458 9.6545 9.9052 10.1678 10.3695 10.5100 10.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165-0.0505 ( 6870 PWs) bands (ev): -8.1214 -8.1205 -6.3162 -6.3076 -6.1522 -6.1356 -5.1919 -5.1868 -5.1809 -5.1780 -5.1723 -5.1685 -5.1589 -5.1498 -5.1238 -5.1028 -5.0859 -5.0501 -3.1550 -3.0971 -3.0542 -3.0472 -3.0378 -3.0328 -3.0159 -3.0053 -3.0009 -2.9864 -2.9749 -2.9665 -2.9513 -2.9436 -2.9300 -2.9175 -2.9024 -2.8934 -2.2123 -2.1774 0.2895 0.2955 1.3130 1.3308 1.6716 1.6722 2.1549 2.1808 2.8386 2.8633 3.5388 3.5695 4.1922 4.2376 4.7821 4.8570 5.1032 5.1407 5.5036 5.5710 5.7042 5.7794 7.0327 7.0775 7.5794 7.7689 8.5594 8.7108 9.0467 9.1841 9.4063 9.5894 10.1745 10.4058 10.4845 10.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248 0.2633 ( 6874 PWs) bands (ev): -8.1132 -8.1121 -6.3016 -6.2912 -6.1498 -6.1316 -5.1906 -5.1870 -5.1797 -5.1749 -5.1681 -5.1633 -5.1618 -5.1567 -5.1445 -5.1161 -5.1023 -5.0623 -3.1681 -3.1212 -3.0684 -3.0449 -3.0318 -3.0291 -3.0176 -3.0007 -2.9943 -2.9856 -2.9818 -2.9706 -2.9529 -2.9495 -2.9396 -2.9220 -2.9119 -2.8950 -2.2284 -2.1989 0.2121 0.2157 1.2398 1.2562 1.5531 1.5599 2.2736 2.2993 3.0296 3.0354 3.9178 3.9420 4.4489 4.4918 4.8123 4.9080 5.1306 5.1748 5.3713 5.4247 5.8205 5.8457 6.9180 6.9665 7.5714 7.7254 8.3409 8.6080 8.9561 9.1313 9.2238 9.4772 9.7624 9.9021 10.1364 10.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248 0.4893 ( 6872 PWs) bands (ev): -8.0835 -8.0834 -6.3118 -6.3061 -6.1944 -6.1824 -5.1888 -5.1849 -5.1804 -5.1793 -5.1713 -5.1695 -5.1568 -5.1542 -5.1365 -5.1185 -5.1012 -5.0856 -3.1714 -3.1428 -3.0793 -3.0422 -3.0407 -3.0313 -3.0223 -2.9948 -2.9899 -2.9888 -2.9750 -2.9640 -2.9500 -2.9497 -2.9303 -2.9283 -2.9155 -2.8874 -2.1687 -2.1481 0.5377 0.5401 1.0744 1.0824 1.4189 1.4212 2.7075 2.7078 2.7501 2.7676 3.8459 3.8685 4.1538 4.1787 4.5171 4.5204 5.2221 5.2287 5.3846 5.4350 5.4988 5.5122 6.7288 6.7561 8.1118 8.1628 9.0972 9.1060 9.2567 9.3191 9.7053 9.9071 10.2353 10.3428 10.4759 10.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248 0.7153 ( 6878 PWs) bands (ev): -8.0416 -8.0410 -6.3418 -6.3369 -6.2458 -6.2339 -5.1895 -5.1864 -5.1794 -5.1786 -5.1771 -5.1722 -5.1546 -5.1500 -5.1287 -5.1220 -5.1097 -5.0837 -3.1535 -3.1355 -3.0655 -3.0472 -3.0456 -3.0304 -3.0249 -3.0001 -2.9935 -2.9890 -2.9723 -2.9648 -2.9500 -2.9452 -2.9265 -2.9198 -2.9164 -2.8932 -2.0942 -2.0665 0.6358 0.6416 1.0310 1.0318 1.3178 1.3257 2.6254 2.6389 2.6734 2.7251 3.3520 3.3664 4.2217 4.2708 4.5503 4.5792 5.2072 5.2377 5.5866 5.6958 5.8251 5.9010 6.8601 6.8858 8.1497 8.2334 8.8520 8.8630 9.6575 9.6963 9.8462 9.8708 10.3144 10.4678 10.6418 10.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248-0.1888 ( 6862 PWs) bands (ev): -8.0476 -8.0455 -6.3376 -6.3332 -6.2366 -6.2257 -5.1917 -5.1871 -5.1794 -5.1773 -5.1743 -5.1695 -5.1599 -5.1518 -5.1299 -5.1222 -5.0961 -5.0785 -3.1429 -3.0960 -3.0549 -3.0475 -3.0405 -3.0361 -3.0211 -3.0085 -2.9987 -2.9902 -2.9739 -2.9631 -2.9513 -2.9464 -2.9384 -2.9184 -2.9093 -2.9041 -2.1082 -2.0752 0.3979 0.4112 0.9276 0.9334 1.5777 1.5927 2.2905 2.3201 2.8120 2.8520 3.2585 3.2748 4.4920 4.5938 4.8171 4.9007 5.4414 5.4860 5.6473 5.7533 6.0958 6.1481 6.8533 6.9241 7.6970 7.8050 8.4854 8.5956 9.2202 9.2819 9.6092 9.7504 9.9916 10.2398 10.5220 10.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248 0.0372 ( 6873 PWs) bands (ev): -8.0927 -8.0904 -6.2966 -6.2847 -6.1970 -6.1782 -5.1920 -5.1859 -5.1826 -5.1768 -5.1692 -5.1664 -5.1566 -5.1521 -5.1431 -5.1160 -5.1018 -5.0620 -3.1501 -3.0891 -3.0531 -3.0492 -3.0344 -3.0283 -3.0178 -3.0132 -2.9951 -2.9905 -2.9843 -2.9663 -2.9601 -2.9490 -2.9433 -2.9240 -2.9058 -2.8991 -2.1838 -2.1516 0.1764 0.1855 1.1222 1.1310 1.5702 1.6018 2.0989 2.1421 3.0687 3.1048 3.5522 3.5627 4.6754 4.7874 4.9087 5.0537 5.4181 5.4740 5.6154 5.7002 5.9959 6.0390 6.9204 7.0808 7.4604 7.5373 7.9739 8.3146 8.9095 9.1601 9.1967 9.4480 9.6359 9.7746 10.3516 10.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1702 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331 0.3510 ( 6870 PWs) bands (ev): -8.0669 -8.0657 -6.3479 -6.3378 -6.2025 -6.1927 -5.1875 -5.1866 -5.1806 -5.1783 -5.1721 -5.1696 -5.1566 -5.1517 -5.1385 -5.1216 -5.0904 -5.0650 -3.1244 -3.1237 -3.0561 -3.0491 -3.0384 -3.0312 -3.0140 -3.0029 -3.0017 -2.9808 -2.9754 -2.9678 -2.9649 -2.9380 -2.9328 -2.9253 -2.9112 -2.8954 -2.1288 -2.1136 0.2791 0.2840 1.1989 1.2072 1.4264 1.4402 2.3648 2.3831 2.9451 2.9568 3.6677 3.6783 4.4069 4.4245 4.6040 4.6393 5.0608 5.1062 5.5428 5.6007 6.0201 6.0430 6.8064 6.8125 7.8179 7.8880 8.8488 8.8681 9.1821 9.4225 9.5559 9.5785 10.0860 10.2665 10.4928 10.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331 0.5770 ( 6878 PWs) bands (ev): -8.0416 -8.0410 -6.3418 -6.3369 -6.2458 -6.2339 -5.1895 -5.1864 -5.1794 -5.1786 -5.1771 -5.1722 -5.1546 -5.1500 -5.1287 -5.1220 -5.1097 -5.0837 -3.1535 -3.1355 -3.0655 -3.0472 -3.0456 -3.0304 -3.0249 -3.0001 -2.9935 -2.9890 -2.9723 -2.9648 -2.9500 -2.9452 -2.9265 -2.9198 -2.9164 -2.8932 -2.0942 -2.0665 0.6358 0.6416 1.0310 1.0318 1.3178 1.3257 2.6254 2.6389 2.6734 2.7251 3.3520 3.3664 4.2217 4.2708 4.5503 4.5792 5.2072 5.2377 5.5866 5.6958 5.8251 5.9010 6.8601 6.8858 8.1497 8.2334 8.8520 8.8630 9.6575 9.6963 9.8462 9.8708 10.3144 10.4678 10.6418 10.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331 0.8031 ( 6826 PWs) bands (ev): -8.0014 -8.0014 -6.3118 -6.3118 -6.3059 -6.3019 -5.1929 -5.1929 -5.1772 -5.1772 -5.1763 -5.1729 -5.1558 -5.1558 -5.1375 -5.1284 -5.1111 -5.1111 -3.1527 -3.1527 -3.0532 -3.0532 -3.0500 -3.0261 -3.0261 -3.0056 -2.9911 -2.9911 -2.9710 -2.9595 -2.9595 -2.9410 -2.9260 -2.9260 -2.9151 -2.9095 -2.0527 -2.0527 0.6628 0.6663 0.6663 0.6668 1.6789 1.6789 2.5422 2.5422 2.6025 2.6517 2.9452 2.9452 4.5820 4.6311 4.6311 4.6934 5.8050 5.8050 5.8621 5.9781 6.0683 6.0683 6.7854 6.7854 8.0224 8.0224 8.8093 8.8093 9.4274 9.4274 9.6823 9.9007 10.1242 10.1242 10.8046 10.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331-0.1011 ( 6808 PWs) bands (ev): -8.0048 -8.0024 -6.3087 -6.3023 -6.2933 -6.2881 -5.1937 -5.1927 -5.1794 -5.1755 -5.1681 -5.1664 -5.1637 -5.1560 -5.1457 -5.1424 -5.1074 -5.1048 -3.1506 -3.1178 -3.0591 -3.0535 -3.0314 -3.0302 -3.0186 -3.0127 -3.0059 -2.9919 -2.9666 -2.9632 -2.9572 -2.9528 -2.9315 -2.9300 -2.9160 -2.9152 -2.0888 -2.0589 0.4158 0.4267 0.5670 0.5718 1.7704 1.7735 2.4075 2.4157 2.7638 2.7930 3.1659 3.1695 4.7762 4.8357 4.8784 4.8841 5.9403 6.0512 6.2293 6.2308 6.3369 6.4407 6.5357 6.5844 7.6328 7.6377 7.9909 8.3687 9.1290 9.2866 9.5322 9.6141 9.9134 10.0901 10.5039 10.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331 0.1250 ( 6866 PWs) bands (ev): -8.0459 -8.0430 -6.3194 -6.3087 -6.2356 -6.2333 -5.1906 -5.1888 -5.1789 -5.1780 -5.1707 -5.1635 -5.1581 -5.1539 -5.1460 -5.1348 -5.0939 -5.0862 -3.1326 -3.1010 -3.0563 -3.0516 -3.0327 -3.0309 -3.0154 -3.0055 -3.0050 -2.9831 -2.9778 -2.9677 -2.9586 -2.9548 -2.9407 -2.9359 -2.9101 -2.9067 -2.1174 -2.0939 0.2041 0.2171 0.8530 0.8607 1.6345 1.6446 2.2935 2.3043 2.9660 2.9924 3.4121 3.4193 4.7976 4.8124 4.9115 4.9573 5.6250 5.8114 5.9416 5.9723 6.2509 6.3452 6.5900 6.6915 7.5829 7.5879 7.7959 8.2079 9.1440 9.1693 9.3714 9.4598 10.0103 10.1635 10.2106 10.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001 0.0000 ( 6868 PWs) bands (ev): -8.0720 -8.0713 -6.3564 -6.3528 -6.2025 -6.1899 -5.1906 -5.1837 -5.1811 -5.1776 -5.1750 -5.1719 -5.1576 -5.1497 -5.1237 -5.1196 -5.0764 -5.0573 -3.1396 -3.0750 -3.0541 -3.0465 -3.0423 -3.0309 -3.0278 -3.0125 -3.0015 -2.9792 -2.9678 -2.9566 -2.9537 -2.9435 -2.9384 -2.9177 -2.9054 -2.8961 -2.1268 -2.0980 0.3757 0.3806 1.2473 1.2632 1.4102 1.4138 2.2648 2.2983 2.7881 2.8352 3.5751 3.5899 4.1752 4.2723 4.7006 4.7675 4.9095 4.9739 5.6905 5.7070 5.9090 5.9227 6.9123 6.9459 7.7670 7.9874 8.7688 8.8260 9.1869 9.4458 9.6545 9.9052 10.1678 10.3695 10.5100 10.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001 0.2260 ( 6862 PWs) bands (ev): -8.0476 -8.0455 -6.3376 -6.3332 -6.2366 -6.2257 -5.1917 -5.1871 -5.1794 -5.1773 -5.1743 -5.1695 -5.1599 -5.1518 -5.1299 -5.1222 -5.0961 -5.0785 -3.1429 -3.0960 -3.0549 -3.0475 -3.0405 -3.0361 -3.0211 -3.0085 -2.9987 -2.9902 -2.9739 -2.9631 -2.9513 -2.9464 -2.9384 -2.9184 -2.9093 -2.9041 -2.1082 -2.0752 0.3979 0.4112 0.9276 0.9334 1.5777 1.5927 2.2905 2.3201 2.8120 2.8520 3.2585 3.2748 4.4920 4.5938 4.8171 4.9007 5.4414 5.4860 5.6473 5.7533 6.0958 6.1481 6.8533 6.9241 7.6970 7.8050 8.4854 8.5956 9.2202 9.2819 9.6092 9.7504 9.9916 10.2398 10.5220 10.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001 0.4521 ( 6808 PWs) bands (ev): -8.0048 -8.0024 -6.3087 -6.3023 -6.2933 -6.2881 -5.1937 -5.1927 -5.1794 -5.1755 -5.1681 -5.1664 -5.1637 -5.1560 -5.1457 -5.1424 -5.1074 -5.1048 -3.1506 -3.1178 -3.0591 -3.0535 -3.0314 -3.0302 -3.0186 -3.0127 -3.0059 -2.9919 -2.9666 -2.9632 -2.9572 -2.9528 -2.9315 -2.9300 -2.9160 -2.9152 -2.0888 -2.0589 0.4158 0.4267 0.5670 0.5718 1.7704 1.7735 2.4075 2.4157 2.7638 2.7930 3.1659 3.1695 4.7762 4.8357 4.8784 4.8841 5.9403 6.0512 6.2293 6.2308 6.3369 6.4407 6.5357 6.5844 7.6328 7.6377 7.9909 8.3687 9.1290 9.2866 9.5322 9.6141 9.9134 10.0901 10.5039 10.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001-0.4521 ( 6808 PWs) bands (ev): -8.0048 -8.0024 -6.3087 -6.3023 -6.2933 -6.2881 -5.1937 -5.1927 -5.1794 -5.1755 -5.1681 -5.1664 -5.1637 -5.1560 -5.1457 -5.1424 -5.1074 -5.1048 -3.1506 -3.1178 -3.0591 -3.0535 -3.0314 -3.0302 -3.0186 -3.0127 -3.0059 -2.9919 -2.9666 -2.9632 -2.9572 -2.9528 -2.9315 -2.9300 -2.9160 -2.9152 -2.0888 -2.0589 0.4158 0.4267 0.5670 0.5718 1.7704 1.7735 2.4075 2.4157 2.7638 2.7930 3.1659 3.1695 4.7762 4.8357 4.8784 4.8841 5.9403 6.0512 6.2293 6.2308 6.3369 6.4407 6.5357 6.5844 7.6328 7.6377 7.9909 8.3687 9.1290 9.2866 9.5322 9.6141 9.9134 10.0901 10.5039 10.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001-0.2260 ( 6862 PWs) bands (ev): -8.0476 -8.0455 -6.3376 -6.3332 -6.2366 -6.2257 -5.1917 -5.1871 -5.1794 -5.1773 -5.1743 -5.1695 -5.1599 -5.1518 -5.1299 -5.1222 -5.0961 -5.0785 -3.1429 -3.0960 -3.0549 -3.0475 -3.0405 -3.0361 -3.0211 -3.0085 -2.9987 -2.9902 -2.9739 -2.9631 -2.9513 -2.9464 -2.9384 -2.9184 -2.9093 -2.9041 -2.1082 -2.0752 0.3979 0.4112 0.9276 0.9334 1.5777 1.5927 2.2905 2.3201 2.8120 2.8520 3.2585 3.2748 4.4920 4.5938 4.8171 4.9007 5.4414 5.4860 5.6473 5.7533 6.0958 6.1481 6.8533 6.9241 7.6970 7.8050 8.4854 8.5956 9.2202 9.2819 9.6092 9.7504 9.9916 10.2398 10.5220 10.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918 0.0878 ( 6870 PWs) bands (ev): -8.1214 -8.1205 -6.3162 -6.3076 -6.1522 -6.1356 -5.1919 -5.1868 -5.1809 -5.1780 -5.1723 -5.1685 -5.1589 -5.1498 -5.1238 -5.1028 -5.0859 -5.0501 -3.1550 -3.0971 -3.0542 -3.0472 -3.0378 -3.0328 -3.0159 -3.0053 -3.0009 -2.9864 -2.9749 -2.9665 -2.9513 -2.9436 -2.9300 -2.9175 -2.9024 -2.8934 -2.2123 -2.1774 0.2895 0.2955 1.3130 1.3308 1.6716 1.6722 2.1549 2.1808 2.8386 2.8633 3.5388 3.5695 4.1922 4.2376 4.7821 4.8570 5.1032 5.1407 5.5036 5.5710 5.7042 5.7794 7.0327 7.0775 7.5794 7.7689 8.5594 8.7108 9.0467 9.1841 9.4063 9.5894 10.1745 10.4058 10.4845 10.7286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918 0.3138 ( 6873 PWs) bands (ev): -8.0927 -8.0904 -6.2966 -6.2847 -6.1970 -6.1782 -5.1920 -5.1859 -5.1826 -5.1768 -5.1692 -5.1664 -5.1566 -5.1521 -5.1431 -5.1160 -5.1018 -5.0620 -3.1501 -3.0891 -3.0531 -3.0492 -3.0344 -3.0283 -3.0178 -3.0132 -2.9951 -2.9905 -2.9843 -2.9663 -2.9601 -2.9490 -2.9433 -2.9240 -2.9058 -2.8991 -2.1838 -2.1516 0.1764 0.1855 1.1222 1.1310 1.5702 1.6018 2.0989 2.1421 3.0687 3.1048 3.5522 3.5627 4.6754 4.7874 4.9087 5.0537 5.4181 5.4740 5.6154 5.7002 5.9959 6.0390 6.9204 7.0808 7.4604 7.5373 7.9739 8.3146 8.9095 9.1601 9.1967 9.4480 9.6359 9.7746 10.3516 10.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1702 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918 0.5398 ( 6866 PWs) bands (ev): -8.0459 -8.0430 -6.3194 -6.3087 -6.2356 -6.2333 -5.1906 -5.1888 -5.1789 -5.1780 -5.1707 -5.1635 -5.1581 -5.1539 -5.1460 -5.1348 -5.0939 -5.0862 -3.1326 -3.1010 -3.0563 -3.0516 -3.0327 -3.0309 -3.0154 -3.0055 -3.0050 -2.9831 -2.9778 -2.9677 -2.9586 -2.9548 -2.9407 -2.9359 -2.9101 -2.9067 -2.1174 -2.0939 0.2041 0.2171 0.8530 0.8607 1.6345 1.6446 2.2935 2.3043 2.9660 2.9924 3.4121 3.4193 4.7976 4.8124 4.9115 4.9573 5.6250 5.8114 5.9416 5.9723 6.2509 6.3452 6.5900 6.6915 7.5829 7.5879 7.7959 8.2079 9.1440 9.1693 9.3714 9.4598 10.0103 10.1635 10.2106 10.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918-0.3643 ( 6862 PWs) bands (ev): -8.0476 -8.0455 -6.3376 -6.3332 -6.2366 -6.2257 -5.1917 -5.1871 -5.1794 -5.1773 -5.1743 -5.1695 -5.1599 -5.1518 -5.1299 -5.1222 -5.0961 -5.0785 -3.1429 -3.0960 -3.0549 -3.0475 -3.0405 -3.0361 -3.0211 -3.0085 -2.9987 -2.9902 -2.9739 -2.9631 -2.9513 -2.9464 -2.9384 -2.9184 -2.9093 -2.9041 -2.1082 -2.0752 0.3979 0.4112 0.9276 0.9334 1.5777 1.5927 2.2905 2.3201 2.8120 2.8520 3.2585 3.2748 4.4920 4.5938 4.8171 4.9007 5.4414 5.4860 5.6473 5.7533 6.0958 6.1481 6.8533 6.9241 7.6970 7.8050 8.4854 8.5956 9.2202 9.2819 9.6092 9.7504 9.9916 10.2398 10.5220 10.7052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918-0.1383 ( 6858 PWs) bands (ev): -8.0955 -8.0946 -6.3253 -6.3190 -6.1865 -6.1846 -5.1921 -5.1858 -5.1799 -5.1781 -5.1746 -5.1705 -5.1612 -5.1490 -5.1029 -5.1028 -5.0960 -5.0689 -3.1356 -3.1183 -3.0493 -3.0458 -3.0430 -3.0344 -3.0140 -3.0049 -3.0021 -2.9980 -2.9717 -2.9672 -2.9481 -2.9432 -2.9335 -2.9213 -2.8935 -2.8901 -2.1511 -2.1372 0.5270 0.5298 1.0919 1.1022 1.6335 1.6337 2.2702 2.2879 2.6018 2.6199 3.5730 3.5846 4.1420 4.1797 4.5106 4.5784 5.2838 5.3453 5.5128 5.5131 5.8710 5.8988 6.8933 6.9367 7.6479 7.7301 8.7824 8.8541 9.2617 9.2888 9.7136 9.9362 10.3642 10.3667 10.7038 10.9422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4389 ev ! total energy = -426.59833106 Ry Harris-Foulkes estimate = -426.59833106 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -99.63850373 Ry hartree contribution = 88.29061534 Ry xc contribution = -120.42292165 Ry ewald contribution = -294.82747392 Ry smearing contrib. (-TS) = -0.00004710 Ry convergence has been achieved in 32 iterations Writing output data file Tl3AsSe3.save init_run : 13.37s CPU 25.28s WALL ( 1 calls) electrons : 1103.88s CPU 1130.41s WALL ( 1 calls) Called by init_run: wfcinit : 10.57s CPU 12.03s WALL ( 1 calls) potinit : 0.29s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 944.55s CPU 967.35s WALL ( 33 calls) sum_band : 151.49s CPU 152.85s WALL ( 33 calls) v_of_rho : 0.45s CPU 1.34s WALL ( 33 calls) v_h : 0.05s CPU 0.10s WALL ( 33 calls) v_xc : 0.40s CPU 0.89s WALL ( 33 calls) newd : 7.63s CPU 7.81s WALL ( 33 calls) mix_rho : 0.37s CPU 1.88s WALL ( 33 calls) Called by c_bands: init_us_2 : 1.51s CPU 2.10s WALL ( 4221 calls) cegterg : 913.40s CPU 935.76s WALL ( 2079 calls) Called by sum_band: sum_band:bec : 10.23s CPU 10.83s WALL ( 2079 calls) addusdens : 2.67s CPU 2.67s WALL ( 33 calls) Called by *egterg: h_psi : 562.38s CPU 568.79s WALL ( 6964 calls) s_psi : 39.45s CPU 39.68s WALL ( 6964 calls) g_psi : 0.94s CPU 0.91s WALL ( 4822 calls) cdiaghg : 171.93s CPU 171.10s WALL ( 6838 calls) cegterg:over : 61.25s CPU 60.33s WALL ( 4822 calls) cegterg:upda : 14.64s CPU 15.99s WALL ( 4822 calls) cegterg:last : 9.70s CPU 10.30s WALL ( 2079 calls) Called by h_psi: h_psi:vloc : 481.44s CPU 485.84s WALL ( 6964 calls) h_psi:vnl : 79.97s CPU 81.51s WALL ( 6964 calls) add_vuspsi : 30.44s CPU 32.54s WALL ( 6964 calls) General routines calbec : 71.07s CPU 70.17s WALL ( 9043 calls) fft : 1.35s CPU 3.01s WALL ( 1017 calls) ffts : 0.14s CPU 0.13s WALL ( 264 calls) fftw : 559.11s CPU 568.44s WALL ( 1703212 calls) interpolate : 0.31s CPU 0.31s WALL ( 264 calls) Parallel routines fft_scatter : 308.36s CPU 320.38s WALL ( 1704493 calls) PWSCF : 18m56.96s CPU 20m13.76s WALL This run was terminated on: 6: 3:37 26Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=